nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

C37H47FO5 — CID 101068147

IUPACnonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCC)CCCC)cc3F)cc2)cc1
InChIInChI=1S/C37H47FO5/c1-4-7-10-11-12-13-26-41-32-23-20-29(21-24-32)28-16-18-30(19-17-28)36(39)43-35-25-22-31(27-34(35)38)37(40)42-33(14-8-5-2)15-9-6-3/h16-25,27,33H,4-15,26H2,1-3H3
InChIKeyNLWJBCDWCZKCOS-UHFFFAOYSA-N
MW590.78 g/mol
LogP10.36
Rot. Bonds19

About nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 101068147) has the molecular formula C37H47FO5 and a molecular weight of 590.78 g/mol. Its IUPAC name is nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Namenonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID101068147
Molecular FormulaC37H47FO5
Molecular Weight590.78 g/mol
Exact Mass590.34
IUPAC Namenonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCC)CCCC)cc3F)cc2)cc1
InChIInChI=1S/C37H47FO5/c1-4-7-10-11-12-13-26-41-32-23-20-29(21-24-32)28-16-18-30(19-17-28)36(39)43-35-25-22-31(27-34(35)38)37(40)42-33(14-8-5-2)15-9-6-3/h16-25,27,33H,4-15,26H2,1-3H3
InChIKeyNLWJBCDWCZKCOS-UHFFFAOYSA-N
XLogP10.36
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.78
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068146
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
1-fluorodecan-2-yl 4-(4-octoxyphenyl)benzoate
CID 19013929
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710
1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
CID 101412109
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[2-fluoro-4-(3-fluoro-4-nonan-3-yloxycarbonylphenoxy)carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101116761

Frequently Asked Questions

What is the IUPAC name of nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (CID 101068147) is nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCCC)CCCC)cc3F)cc2)cc1.
What is the InChIKey of nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is NLWJBCDWCZKCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47FO5/c1-4-7-10-11-12-13-26-41-32-23-20-29(21-24-32)28-16-18-30(19-17-28)36(39)43-35-25-22-31(27-34(35)38)37(40)42-33(14-8-5-2)15-9-6-3/h16-25,27,33H,4-15,26H2,1-3H3.
What are the key properties of nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 590.78 g/mol, XLogP of 10.36, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 101068147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).